tert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate

C20H31N3O7 — CID 139823651

IUPACtert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)ONC(=O)Oc1ccc(C[C@H](COC(N)=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H31N3O7/c1-19(2,3)29-17(25)22-14(12-27-16(21)24)11-13-7-9-15(10-8-13)28-18(26)23-30-20(4,5)6/h7-10,14H,11-12H2,1-6H3,(H2,21,24)(H,22,25)(H,23,26)/t14-/m1/s1
InChIKeyJQVDHIQJCXFYHW-CQSZACIVSA-N
MW425.48 g/mol
LogP3.04
Rot. Bonds7

About tert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate (PubChem CID 139823651) has the molecular formula C20H31N3O7 and a molecular weight of 425.48 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate
PubChem CID139823651
Molecular FormulaC20H31N3O7
Molecular Weight425.48 g/mol
Exact Mass425.22
IUPAC Nametert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)ONC(=O)Oc1ccc(C[C@H](COC(N)=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H31N3O7/c1-19(2,3)29-17(25)22-14(12-27-16(21)24)11-13-7-9-15(10-8-13)28-18(26)23-30-20(4,5)6/h7-10,14H,11-12H2,1-6H3,(H2,21,24)(H,22,25)(H,23,26)/t14-/m1/s1
InChIKeyJQVDHIQJCXFYHW-CQSZACIVSA-N
XLogP3.04
TPSA138.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
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tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
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tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate
CID 163650444
tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
CID 174641780
tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate (CID 139823651) is tert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate is CC(C)(C)ONC(=O)Oc1ccc(C[C@H](COC(N)=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate?
The InChIKey is JQVDHIQJCXFYHW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H31N3O7/c1-19(2,3)29-17(25)22-14(12-27-16(21)24)11-13-7-9-15(10-8-13)28-18(26)23-30-20(4,5)6/h7-10,14H,11-12H2,1-6H3,(H2,21,24)(H,22,25)(H,23,26)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate has a molecular weight of 425.48 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 139823651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).